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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000407

Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000407
RECORD_TITLE: Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Glucomalcomiin
CH$NAME: Glucomalcommin
CH$COMPOUND_CLASS: Natural Product; Glucosinolate
CH$FORMULA: C17H23NO11S2
CH$EXACT_MASS: 481.07125
CH$SMILES: OCC([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O)C([H])(SC(=NOS(O)(=O)=O)C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)1
CH$IUPAC: InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+
CH$LINK: PUBCHEM CID:25244201
CH$LINK: INCHIKEY CGAALQATDWOQFD-LDADJPATSA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 824.081 s

MS$FOCUSED_ION: PRECURSOR_M/Z 480
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9500100000-390c6777a46d0c0bc1dc
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  74.766937 11160.736328 7
  74.991508 101825.695312 63
  79.95784 86503.0625 54
  80.965599 13660.857422 9
  84.045944 9145.964844 6
  85.029671 12246.109375 8
  95.952652 294924.75 184
  96.918861 9996.925781 6
  96.948158 17081.041016 11
  96.96035 1604727.125 999
  96.97422 17112.068359 11
  97.002502 11234.231445 7
  98.95607 15682.595703 10
  116.017715 33608.515625 21
  121.029716 481802.34375 300
  122.033134 30180.681641 19
  179.997559 117211.429688 73
  195.974472 662528.0 412
  196.978668 20640.017578 13
  197.970276 16352.430664 10
  200.986633 22001.382812 14
  227.022873 12402.78125 8
  241.003448 20210.96875 13
  259.013306 80441.078125 50
  274.990601 47144.3125 29
  287.006256 12624.298828 8
  290.982574 9195.271484 6
  299.068207 21023.294922 13
  358.027466 167466.671875 104
  359.030609 17229.951172 11
  480.064545 358213.4375 223
  481.0672 82220.875 51
//

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